N-(2-methoxyethyl)-2-methyl-N-(1-methylpiperidin-4-yl)-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 361649
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(c1cc(nc(n1)C)C1CCCNC1)C1CCN(CC1)C
• InChI: InChI=1S/C19H33N5O/c1-15-21-18(16-5-4-8-20-14-16)13-19(22-15)24(11-12-25-3)17-6-9-23(2)10-7-17/h13,16-17,20H,4-12,14H2,1-3H3
• InChIKey: ICMHFAUXVMXASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-methyl-N-(1-methylpiperidin-4-yl)-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-(2-methoxyethyl)-2-methyl-N-(1-methylpiperidin-4-yl)-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-(2-methoxyethyl)-2-methyl-N-(1-methylpiperidin-4-yl)-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.632134
• LogD (pH = 7.4): -1.7208127
• Log P: 1.6614964
• 摩尔折射率: 103.4525 cm^3
• 极化性: 39.428432 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.0
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6